N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 548993
• 分子式: C18H15FN4O2S
• 平均质量: 370.4007032
• 单一同位素质量: 370.08997496
• SMILES: c1(nc(sc1)C)C(=O)NCC1Oc2c(c3ncccn3)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C18H15FN4O2S/c1-10-23-15(9-26-10)18(24)22-8-13-6-11-5-12(19)7-14(16(11)25-13)17-20-3-2-4-21-17/h2-5,7,9,13H,6,8H2,1H3,(H,22,24)
• InChIKey: GJKIVPAORVWHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[5-fluoro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.428812
• LogD (pH = 7.4): 2.4288254
• Log P: 2.4288256
• 摩尔折射率: 105.134 cm^3
• 极化性: 36.00132 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.2
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4